[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate

C23H24N4O5 — CID 4292880

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESCc1c(NC(=O)C(C)OC(=O)CNC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H24N4O5/c1-15-20(23(31)27(26(15)3)18-12-8-5-9-13-18)25-21(29)16(2)32-19(28)14-24-22(30)17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyCSWZMGCSVJBOKX-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.78
Rot. Bonds7

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate (PubChem CID 4292880) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate
PubChem CID4292880
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate
SMILESCc1c(NC(=O)C(C)OC(=O)CNC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H24N4O5/c1-15-20(23(31)27(26(15)3)18-12-8-5-9-13-18)25-21(29)16(2)32-19(28)14-24-22(30)17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyCSWZMGCSVJBOKX-UHFFFAOYSA-N
XLogP1.78
TPSA111.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate (CID 4292880) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate is Cc1c(NC(=O)C(C)OC(=O)CNC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate?
The InChIKey is CSWZMGCSVJBOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-15-20(23(31)27(26(15)3)18-12-8-5-9-13-18)25-21(29)16(2)32-19(28)14-24-22(30)17-10-6-4-7-11-17/h4-13,16H,14H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate has a molecular weight of 436.47 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-benzamidoacetate is sourced from PubChem (CID 4292880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).